1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine

C12H19N5S — CID 114419756

IUPAC1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2nc(C(C)(C)C)cs2)nn1
InChIInChI=1S/C12H19N5S/c1-8(13)9-5-17(16-15-9)6-11-14-10(7-18-11)12(2,3)4/h5,7-8H,6,13H2,1-4H3
InChIKeyZZWAZBGWGCYBTE-UHFFFAOYSA-N
MW265.39 g/mol
LogP2.10
Rot. Bonds3

About 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine

1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine (PubChem CID 114419756) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
PubChem CID114419756
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
SMILESCC(N)c1cn(Cc2nc(C(C)(C)C)cs2)nn1
InChIInChI=1S/C12H19N5S/c1-8(13)9-5-17(16-15-9)6-11-14-10(7-18-11)12(2,3)4/h5,7-8H,6,13H2,1-4H3
InChIKeyZZWAZBGWGCYBTE-UHFFFAOYSA-N
XLogP2.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[(4-methyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine
CID 114419873
1-[1-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]triazol-4-yl]ethanamine
CID 114419689
1-[1-(thiophen-3-ylmethyl)triazol-4-yl]ethanamine
CID 114420053
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylpentan-2-amine
CID 79820663
4-[[4-(1-aminoethyl)triazol-1-yl]methyl]phenol
CID 114419757
1-[1-[(4-chlorophenyl)methyl]triazol-4-yl]ethanamine
CID 114419662
1-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]ethanamine
CID 114419523
1-[1-(2-aminoethyl)triazol-4-yl]ethanamine
CID 114419716
7-[[4-(1-aminoethyl)triazol-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 114419848
1-[4-(1-aminoethyl)triazol-1-yl]propan-2-ol
CID 114419408
1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116599782
5-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylpentan-2-amine
CID 79817319

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine?
The IUPAC name of 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine (CID 114419756) is 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine is CC(N)c1cn(Cc2nc(C(C)(C)C)cs2)nn1.
What is the InChIKey of 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine?
The InChIKey is ZZWAZBGWGCYBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S/c1-8(13)9-5-17(16-15-9)6-11-14-10(7-18-11)12(2,3)4/h5,7-8H,6,13H2,1-4H3.
What are the key properties of 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine?
1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine has a molecular weight of 265.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]triazol-4-yl]ethanamine is sourced from PubChem (CID 114419756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).